ChemSpider 2D Image | ?-guaiene | C15H24

?-guaiene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID16736689
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,4S)-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene
(1S,4S)-1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene
(1S,4S)-7-Isopropyliden-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen [German] [ACD/IUPAC Name]
(1S,4S)-7-Isopropylidene-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene [ACD/IUPAC Name]
(1S,4S)-7-Isopropylidène-1,4-diméthyl-1,2,3,4,5,6,7,8-octahydroazulène [French] [ACD/IUPAC Name]
(1S-cis)-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene
?-guaiene
1D018Q907T
201-860-1 [EINECS]
88-84-6 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 282.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.0±0.8 kJ/mol
Flash Point: 111.7±13.8 °C
Index of Refraction: 1.499
Molar Refractivity: 66.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11176.11
ACD/KOC (pH 5.5): 27501.44
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11176.11
ACD/KOC (pH 7.4): 27501.44
Polar Surface Area: 0 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 29.9±5.0 dyne/cm
Molar Volume: 225.8±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.013  (Modified Grain method)
    Subcooled liquid VP: 0.0166 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01923
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2732 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  1.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2293
   Biowin6 (MITI Non-Linear Model):   0.0853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0034
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1822
     BioHC Half-Life (days)     :  15.2127

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.21 Pa (0.0166 mm Hg)
  Log Koa (Koawin est  ): 5.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  2.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.6554 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   240.000000 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.876 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.527 (BCF = 3.368e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.14 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.459  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.58  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    67.21  percent
    Total to Air:               31.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0024          0.104        1000       
   Water     2.37            900          1000       
   Soil      27.6            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 2.62e+003 hr




                    

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